Hi
Is there a way to extract bond valence parameters for a given formula (or ID) through a REST API call to Materials Project? (i.e. without using pymatgen ? or the calculations are made by pymatgen based on the CIF file ?)
Alternatively, is there a way to download a list of CIF files to do the calculations with my own software ?
thanks
Hi @Nita_D,
You can query by bond valence but I am not sure whether or not most materials have an entry for that. I think it uses Pymatgen’s oxidation guessing algorithm.
But probably you’ll need to do some analyzing yourself after you query for the cif information:
Good luck!
-Peter
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Welcome @Nita_D!
Yes, @peterschindler is correct, we don’t currently have a way to query for that. It’s a common request though and one we intend to add soon. This will just be running pymatgen’s BVAnalyzer and storing the output, and falling back to composition-based oxidation state guesses where that fails.
Alternatively, is there a way to download a list of CIF files to do the calculations with my own software ?
You can certainly download CIF files of structures from Materials Project, you can do that directly via the API.
(i.e. without using pymatgen ? or the calculations are made by pymatgen based on the CIF file ?)
Pymatgen does all of our analysis, including conversion to/from CIF. CIF is just another file format for storying crystallographic information, all our calculated structures are stored internally as pymatgen Structure objects and then converted by pymatgen to CIF as necessary.
I hope this helps, but let me know if you have further questions.
Best,
Matt